GENERAL INFO

Title: 000232936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4OS2
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: -1591.73884156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3359 4.6956 -0.7266 8.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3504 -121.5093 -128.6608 12.9176 -5.0057 -1.4897

JOB |

Energies

Energy Value Units
SCF Done: -1591.73888565 Eh
Zero-point correction 0.231220 Eh
Thermal correction to Energy 0.250437 Eh
Thermal correction to Enthalpy 0.251381 Eh
Thermal correction to Gibbs Free Energy 0.181613 Eh
Sum of electronic and zero-point Energies -1591.507666 Eh
Sum of electronic and thermal Energies -1591.488448 Eh
Sum of electronic and thermal Enthalpies -1591.487504 Eh
Sum of electronic and thermal Free Energies -1591.557273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7534 -7.3331 -0.1585 8.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3382 -133.9874 -128.3355 -13.0519 3.2679 -1.7080

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