GENERAL INFO

Title: 000190489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 1 O 3 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: -1138.97914250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1046 0.7723 -0.0079 2.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5930 -114.2739 -107.7394 -2.6807 -0.4340 -0.1243

JOB |

Energies

Energy Value Units
SCF Done: -1138.97914312 Eh
Zero-point correction 0.164165 Eh
Thermal correction to Energy 0.177626 Eh
Thermal correction to Enthalpy 0.178570 Eh
Thermal correction to Gibbs Free Energy 0.123569 Eh
Sum of electronic and zero-point Energies -1138.814978 Eh
Sum of electronic and thermal Energies -1138.801517 Eh
Sum of electronic and thermal Enthalpies -1138.800573 Eh
Sum of electronic and thermal Free Energies -1138.855574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0798 -0.8368 -0.0005 2.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7950 -114.5640 -107.7416 1.6070 0.0052 -0.0082

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