GENERAL INFO

Title: /vacuum/complexes h2sagnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 6 N 2 Ag 1 S 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -772.450051977 Eh
Zero-point correction 0.092704 Eh
Thermal correction to Energy 0.101475 Eh
Thermal correction to Enthalpy 0.102419 Eh
Thermal correction to Gibbs Free Energy 0.056463 Eh
Sum of electronic and zero-point Energies -772.357348 Eh
Sum of electronic and thermal Energies -772.348577 Eh
Sum of electronic and thermal Enthalpies -772.347633 Eh
Sum of electronic and thermal Free Energies -772.393589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1079 1.2170 0.0058 1.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.0181 -46.5523 -60.4838 5.2154 0.0253 -0.0072

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