GENERAL INFO

Title: 000007566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 2 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: -1120.21169663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1719 -0.8409 -0.3344 9.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6906 -101.8399 -100.7707 26.6085 -10.1257 2.6797

JOB |

Energies

Energy Value Units
SCF Done: -1120.21169821 Eh
Zero-point correction 0.196591 Eh
Thermal correction to Energy 0.211707 Eh
Thermal correction to Enthalpy 0.212651 Eh
Thermal correction to Gibbs Free Energy 0.151959 Eh
Sum of electronic and zero-point Energies -1120.015107 Eh
Sum of electronic and thermal Energies -1119.999991 Eh
Sum of electronic and thermal Enthalpies -1119.999047 Eh
Sum of electronic and thermal Free Energies -1120.059739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2088 -0.3702 0.0154 9.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1349 -105.2589 -99.1746 -29.7746 0.1299 0.0891

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