GENERAL INFO

Title: 000178485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1230.68387539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8098 -0.8639 -0.0058 3.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5584 -98.6758 -126.8530 3.0775 0.0287 -0.0391

JOB |

Energies

Energy Value Units
SCF Done: -1230.68388467 Eh
Zero-point correction 0.225238 Eh
Thermal correction to Energy 0.243054 Eh
Thermal correction to Enthalpy 0.243998 Eh
Thermal correction to Gibbs Free Energy 0.175782 Eh
Sum of electronic and zero-point Energies -1230.458647 Eh
Sum of electronic and thermal Energies -1230.440830 Eh
Sum of electronic and thermal Enthalpies -1230.439886 Eh
Sum of electronic and thermal Free Energies -1230.508102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8185 0.8242 0.0069 3.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8883 -98.4929 -126.8532 -2.1781 -0.0260 -0.0332

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