GENERAL INFO

Title: /vacuum/complexes tiofenozrome3_newfix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 13 O 3 S 1 Zr 1
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -945.442993976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2802 2.1386 0.0000 2.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0988 -62.5577 -71.5838 4.7096 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -945.442993976 Eh
Zero-point correction 0.193164 Eh
Thermal correction to Energy 0.210432 Eh
Thermal correction to Enthalpy 0.211376 Eh
Thermal correction to Gibbs Free Energy 0.141551 Eh
Sum of electronic and zero-point Energies -945.249830 Eh
Sum of electronic and thermal Energies -945.232562 Eh
Sum of electronic and thermal Enthalpies -945.231618 Eh
Sum of electronic and thermal Free Energies -945.301443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2802 2.1386 0.0000 2.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0988 -62.5577 -71.5838 4.7096 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -945.453201041 Eh
Zero-point correction 0.192895 Eh
Thermal correction to Energy 0.211287 Eh
Thermal correction to Enthalpy 0.212231 Eh
Thermal correction to Gibbs Free Energy 0.137651 Eh
Sum of electronic and zero-point Energies -945.260306 Eh
Sum of electronic and thermal Energies -945.241914 Eh
Sum of electronic and thermal Enthalpies -945.240970 Eh
Sum of electronic and thermal Free Energies -945.315550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4907 1.5443 0.0000 1.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7377 -63.6516 -72.3132 4.6150 0.0000 0.0000

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