GENERAL INFO

Title: 000067181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 4 O 3 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: -1345.10330883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0149 -3.5362 3.6237 7.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4230 -126.4777 -134.2682 -30.1912 -9.2119 3.4375

JOB |

Energies

Energy Value Units
SCF Done: -1345.10329444 Eh
Zero-point correction 0.257813 Eh
Thermal correction to Energy 0.278806 Eh
Thermal correction to Enthalpy 0.279750 Eh
Thermal correction to Gibbs Free Energy 0.204844 Eh
Sum of electronic and zero-point Energies -1344.845482 Eh
Sum of electronic and thermal Energies -1344.824489 Eh
Sum of electronic and thermal Enthalpies -1344.823545 Eh
Sum of electronic and thermal Free Energies -1344.898450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2475 -4.1816 -4.7701 7.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9663 -139.6415 -132.4431 20.5323 -13.2038 -5.3146

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