GENERAL INFO

Title: 000015372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -889.402942531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9664 -1.3006 -1.6084 8.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4358 -61.5768 -76.8121 7.6315 7.5231 -2.9342

JOB |

Energies

Energy Value Units
SCF Done: -889.402958451 Eh
Zero-point correction 0.113409 Eh
Thermal correction to Energy 0.124722 Eh
Thermal correction to Enthalpy 0.125666 Eh
Thermal correction to Gibbs Free Energy 0.073820 Eh
Sum of electronic and zero-point Energies -889.289549 Eh
Sum of electronic and thermal Energies -889.278236 Eh
Sum of electronic and thermal Enthalpies -889.277292 Eh
Sum of electronic and thermal Free Energies -889.329138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0755 0.1147 -1.5862 8.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8015 -59.6181 -76.9939 3.7199 8.2523 1.2626

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