GENERAL INFO

Title: 000095175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 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: -1004.44274805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2038 3.7457 -1.8699 5.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0577 -87.4741 -93.8920 14.4272 -7.8646 -4.8920

JOB |

Energies

Energy Value Units
SCF Done: -1004.44276508 Eh
Zero-point correction 0.212216 Eh
Thermal correction to Energy 0.224475 Eh
Thermal correction to Enthalpy 0.225419 Eh
Thermal correction to Gibbs Free Energy 0.171639 Eh
Sum of electronic and zero-point Energies -1004.230549 Eh
Sum of electronic and thermal Energies -1004.218290 Eh
Sum of electronic and thermal Enthalpies -1004.217346 Eh
Sum of electronic and thermal Free Energies -1004.271127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8323 -4.5117 0.3995 5.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2213 -89.7307 -96.3129 19.1604 -2.1640 -1.3914

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