GENERAL INFO

Title: 000079795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -853.674940928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0602 -7.7761 0.0116 7.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3374 -73.7100 -71.7690 -11.4437 0.0426 -0.0087

JOB |

Energies

Energy Value Units
SCF Done: -853.674941556 Eh
Zero-point correction 0.142083 Eh
Thermal correction to Energy 0.152386 Eh
Thermal correction to Enthalpy 0.153330 Eh
Thermal correction to Gibbs Free Energy 0.105171 Eh
Sum of electronic and zero-point Energies -853.532859 Eh
Sum of electronic and thermal Energies -853.522555 Eh
Sum of electronic and thermal Enthalpies -853.521611 Eh
Sum of electronic and thermal Free Energies -853.569771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9221 -7.7938 0.0053 7.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1835 -74.6995 -71.7689 -13.7110 0.0357 0.0012

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