GENERAL INFO

Title: 000081901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -797.174805438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2542 -1.6009 0.0000 2.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2919 -65.1782 -68.6544 2.5217 0.0004 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -797.174798541 Eh
Zero-point correction 0.103456 Eh
Thermal correction to Energy 0.111232 Eh
Thermal correction to Enthalpy 0.112177 Eh
Thermal correction to Gibbs Free Energy 0.070891 Eh
Sum of electronic and zero-point Energies -797.071342 Eh
Sum of electronic and thermal Energies -797.063566 Eh
Sum of electronic and thermal Enthalpies -797.062622 Eh
Sum of electronic and thermal Free Energies -797.103907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8201 2.0809 0.0000 2.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2045 -65.5978 -68.6540 -1.9815 -0.0004 0.0003

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