GENERAL INFO

Title: /vacuum/complexes ncsyh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 10 N 1 O 5 S 1 Y 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -911.197748101 Eh
Zero-point correction 0.133694 Eh
Thermal correction to Energy 0.152706 Eh
Thermal correction to Enthalpy 0.153650 Eh
Thermal correction to Gibbs Free Energy 0.084987 Eh
Sum of electronic and zero-point Energies -911.064054 Eh
Sum of electronic and thermal Energies -911.045042 Eh
Sum of electronic and thermal Enthalpies -911.044098 Eh
Sum of electronic and thermal Free Energies -911.112761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6764 0.4119 -0.0658 11.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0209 -33.7869 -33.5850 -1.0066 0.1828 0.0626

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