GENERAL INFO

Title: 000270927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4O2S
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: -1268.90591973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5691 1.1054 0.8816 2.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8303 -101.9016 -127.6579 19.6644 10.8913 -8.6968

JOB |

Energies

Energy Value Units
SCF Done: -1268.90592541 Eh
Zero-point correction 0.236029 Eh
Thermal correction to Energy 0.254284 Eh
Thermal correction to Enthalpy 0.255228 Eh
Thermal correction to Gibbs Free Energy 0.187669 Eh
Sum of electronic and zero-point Energies -1268.669897 Eh
Sum of electronic and thermal Energies -1268.651642 Eh
Sum of electronic and thermal Enthalpies -1268.650698 Eh
Sum of electronic and thermal Free Energies -1268.718257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5304 -1.1551 -0.8867 2.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3645 -102.7740 -127.7762 -20.1409 -10.8508 -8.4969

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