GENERAL INFO

Title: 000013720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 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: -1064.91533678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8353 0.2346 -0.5751 6.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7452 -96.7056 -95.4720 -15.9352 6.6099 2.0392

JOB |

Energies

Energy Value Units
SCF Done: -1064.91534256 Eh
Zero-point correction 0.180190 Eh
Thermal correction to Energy 0.193791 Eh
Thermal correction to Enthalpy 0.194736 Eh
Thermal correction to Gibbs Free Energy 0.136855 Eh
Sum of electronic and zero-point Energies -1064.735153 Eh
Sum of electronic and thermal Energies -1064.721551 Eh
Sum of electronic and thermal Enthalpies -1064.720607 Eh
Sum of electronic and thermal Free Energies -1064.778488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8444 0.5111 0.0186 6.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3610 -98.4657 -94.3458 18.4996 0.5975 -0.2891

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