GENERAL INFO

Title: 000026768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -814.689125961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 0.0112 4.5754 4.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8555 -54.1000 -75.3642 -14.8221 0.0339 -0.0383

JOB |

Energies

Energy Value Units
SCF Done: -814.689134470 Eh
Zero-point correction 0.129320 Eh
Thermal correction to Energy 0.139594 Eh
Thermal correction to Enthalpy 0.140538 Eh
Thermal correction to Gibbs Free Energy 0.092079 Eh
Sum of electronic and zero-point Energies -814.559815 Eh
Sum of electronic and thermal Energies -814.549540 Eh
Sum of electronic and thermal Enthalpies -814.548596 Eh
Sum of electronic and thermal Free Energies -814.597055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -4.5755 0.0066 4.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5740 -71.6442 -53.3808 -0.0233 -14.5162 0.0271

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