GENERAL INFO

Title: 000071003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -988.904121113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9503 -1.6003 0.0788 3.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9984 -87.0260 -89.8593 10.6496 -1.2360 0.0307

JOB |

Energies

Energy Value Units
SCF Done: -988.904115699 Eh
Zero-point correction 0.168408 Eh
Thermal correction to Energy 0.182147 Eh
Thermal correction to Enthalpy 0.183091 Eh
Thermal correction to Gibbs Free Energy 0.124963 Eh
Sum of electronic and zero-point Energies -988.735708 Eh
Sum of electronic and thermal Energies -988.721969 Eh
Sum of electronic and thermal Enthalpies -988.721025 Eh
Sum of electronic and thermal Free Energies -988.779153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9294 -1.6401 0.0030 3.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1593 -87.0435 -89.8197 10.9668 0.0063 0.0369

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