GENERAL INFO

Title: 000013599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9912
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: -772.879894534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4004 -1.6319 -0.0004 2.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7528 -49.6999 -52.1380 -4.2619 0.0019 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -772.879883404 Eh
Zero-point correction 0.054376 Eh
Thermal correction to Energy 0.061073 Eh
Thermal correction to Enthalpy 0.062017 Eh
Thermal correction to Gibbs Free Energy 0.022482 Eh
Sum of electronic and zero-point Energies -772.825507 Eh
Sum of electronic and thermal Energies -772.818810 Eh
Sum of electronic and thermal Enthalpies -772.817866 Eh
Sum of electronic and thermal Free Energies -772.857402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5750 -1.3394 0.0004 2.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9771 -51.1250 -52.1382 5.3066 0.0020 0.0003

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