GENERAL INFO

Title: 000206167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N4S
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: -1193.47202432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9013 4.9349 -0.4899 6.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9618 -125.8760 -128.9385 -10.1575 1.1391 0.0153

JOB |

Energies

Energy Value Units
SCF Done: -1193.47204291 Eh
Zero-point correction 0.216911 Eh
Thermal correction to Energy 0.232245 Eh
Thermal correction to Enthalpy 0.233189 Eh
Thermal correction to Gibbs Free Energy 0.172212 Eh
Sum of electronic and zero-point Energies -1193.255132 Eh
Sum of electronic and thermal Energies -1193.239798 Eh
Sum of electronic and thermal Enthalpies -1193.238853 Eh
Sum of electronic and thermal Free Energies -1193.299831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6943 -5.1559 0.0110 6.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2579 -125.3417 -128.9067 -8.9388 0.0145 0.1031

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