GENERAL INFO

Title: 000135163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4 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: -1268.89329071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5678 -5.8108 0.0022 12.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3746 -125.5188 -123.7836 -5.5753 0.0191 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1268.89328280 Eh
Zero-point correction 0.234197 Eh
Thermal correction to Energy 0.252145 Eh
Thermal correction to Enthalpy 0.253089 Eh
Thermal correction to Gibbs Free Energy 0.188584 Eh
Sum of electronic and zero-point Energies -1268.659086 Eh
Sum of electronic and thermal Energies -1268.641138 Eh
Sum of electronic and thermal Enthalpies -1268.640193 Eh
Sum of electronic and thermal Free Energies -1268.704699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3745 -6.1808 -0.0036 12.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0786 -127.0454 -123.7835 5.4923 0.0179 -0.0019

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