GENERAL INFO

Title: 000164730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -813.153228916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1795 6.3029 0.0007 7.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9618 -67.7698 -66.8048 -1.4349 0.0009 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -813.153229015 Eh
Zero-point correction 0.090738 Eh
Thermal correction to Energy 0.098663 Eh
Thermal correction to Enthalpy 0.099607 Eh
Thermal correction to Gibbs Free Energy 0.057799 Eh
Sum of electronic and zero-point Energies -813.062491 Eh
Sum of electronic and thermal Energies -813.054566 Eh
Sum of electronic and thermal Enthalpies -813.053622 Eh
Sum of electronic and thermal Free Energies -813.095430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7544 6.5651 0.0007 7.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2680 -67.5309 -66.8047 -2.4685 0.0011 -0.0012

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