GENERAL INFO

Title: 000151811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99190
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: -797.179443824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7726 2.2378 0.0000 2.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7093 -58.6400 -68.5955 2.4132 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -797.179447572 Eh
Zero-point correction 0.103465 Eh
Thermal correction to Energy 0.111266 Eh
Thermal correction to Enthalpy 0.112210 Eh
Thermal correction to Gibbs Free Energy 0.070868 Eh
Sum of electronic and zero-point Energies -797.075983 Eh
Sum of electronic and thermal Energies -797.068182 Eh
Sum of electronic and thermal Enthalpies -797.067238 Eh
Sum of electronic and thermal Free Energies -797.108579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5238 -2.3092 0.0000 2.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0111 -59.0342 -68.5950 -2.4618 0.0001 0.0000

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