GENERAL INFO

Title: 000138442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 N 1 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: -681.775342663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6302 -0.1389 0.0003 0.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5228 -41.4416 -48.3424 7.9110 0.0006 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -681.775358198 Eh
Zero-point correction 0.062108 Eh
Thermal correction to Energy 0.068257 Eh
Thermal correction to Enthalpy 0.069201 Eh
Thermal correction to Gibbs Free Energy 0.031441 Eh
Sum of electronic and zero-point Energies -681.713250 Eh
Sum of electronic and thermal Energies -681.707101 Eh
Sum of electronic and thermal Enthalpies -681.706157 Eh
Sum of electronic and thermal Free Energies -681.743918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6136 0.2005 0.0003 0.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0666 -39.9815 -48.3425 6.0732 -0.0007 0.0014

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