GENERAL INFO

Title: 000065819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 4 O 1 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: -1155.66715099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7455 1.1867 0.1029 1.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8211 -99.8979 -114.5826 -0.6012 -1.2457 -1.6038

JOB |

Energies

Energy Value Units
SCF Done: -1155.66714938 Eh
Zero-point correction 0.225608 Eh
Thermal correction to Energy 0.240598 Eh
Thermal correction to Enthalpy 0.241542 Eh
Thermal correction to Gibbs Free Energy 0.182419 Eh
Sum of electronic and zero-point Energies -1155.441542 Eh
Sum of electronic and thermal Energies -1155.426551 Eh
Sum of electronic and thermal Enthalpies -1155.425607 Eh
Sum of electronic and thermal Free Energies -1155.484731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7575 -1.1774 0.1220 1.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9437 -99.6062 -114.6327 -1.2095 1.1748 1.4006

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