GENERAL INFO

Title: 000011741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1121.33489190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0282 -0.1358 7.4651 7.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2879 -92.9660 -123.8156 -14.0282 -0.0510 0.4660

JOB |

Energies

Energy Value Units
SCF Done: -1121.33491133 Eh
Zero-point correction 0.217926 Eh
Thermal correction to Energy 0.234226 Eh
Thermal correction to Enthalpy 0.235170 Eh
Thermal correction to Gibbs Free Energy 0.173429 Eh
Sum of electronic and zero-point Energies -1121.116985 Eh
Sum of electronic and thermal Energies -1121.100685 Eh
Sum of electronic and thermal Enthalpies -1121.099741 Eh
Sum of electronic and thermal Free Energies -1121.161482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0874 -7.4658 7.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7366 -94.5142 -122.3800 12.3665 0.1284 0.2872

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