GENERAL INFO

Title: 000129054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 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: -1083.22013739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5429 1.9413 3.1473 5.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2109 -103.6977 -108.1523 11.7808 -1.9491 -3.9078

JOB |

Energies

Energy Value Units
SCF Done: -1083.22012636 Eh
Zero-point correction 0.201123 Eh
Thermal correction to Energy 0.215008 Eh
Thermal correction to Enthalpy 0.215952 Eh
Thermal correction to Gibbs Free Energy 0.160636 Eh
Sum of electronic and zero-point Energies -1083.019004 Eh
Sum of electronic and thermal Energies -1083.005118 Eh
Sum of electronic and thermal Enthalpies -1083.004174 Eh
Sum of electronic and thermal Free Energies -1083.059490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5272 -1.4445 3.4244 5.8573

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0858 -103.1523 -108.9569 11.7581 -0.1030 2.9863

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