GENERAL INFO

Title: 000074153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 N 2 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -772.881670201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6283 1.2445 0.0020 5.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6827 -55.8162 -52.3184 0.5466 -0.0017 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -772.881669469 Eh
Zero-point correction 0.054516 Eh
Thermal correction to Energy 0.061185 Eh
Thermal correction to Enthalpy 0.062129 Eh
Thermal correction to Gibbs Free Energy 0.022633 Eh
Sum of electronic and zero-point Energies -772.827153 Eh
Sum of electronic and thermal Energies -772.820485 Eh
Sum of electronic and thermal Enthalpies -772.819540 Eh
Sum of electronic and thermal Free Energies -772.859036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7233 -0.6846 -0.0007 5.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6442 -56.1350 -52.3184 1.2564 0.0034 0.0015

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