GENERAL INFO

Title: 000138728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 O 1 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: -815.598007891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8438 -5.5599 1.3679 6.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3512 -57.9586 -67.8630 9.7519 -3.7517 -0.7947

JOB |

Energies

Energy Value Units
SCF Done: -815.598030734 Eh
Zero-point correction 0.134707 Eh
Thermal correction to Energy 0.145106 Eh
Thermal correction to Enthalpy 0.146051 Eh
Thermal correction to Gibbs Free Energy 0.098249 Eh
Sum of electronic and zero-point Energies -815.463324 Eh
Sum of electronic and thermal Energies -815.452924 Eh
Sum of electronic and thermal Enthalpies -815.451980 Eh
Sum of electronic and thermal Free Energies -815.499782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9290 6.2434 0.0070 6.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7592 -62.7134 -67.6702 14.8140 0.0117 -0.0161

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