GENERAL INFO

Title: 000100705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1080.65761971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7853 -1.7545 5.3550 8.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9000 -95.0839 -112.0889 5.7365 -15.6394 -3.2673

JOB |

Energies

Energy Value Units
SCF Done: -1080.65765757 Eh
Zero-point correction 0.231774 Eh
Thermal correction to Energy 0.248878 Eh
Thermal correction to Enthalpy 0.249822 Eh
Thermal correction to Gibbs Free Energy 0.185457 Eh
Sum of electronic and zero-point Energies -1080.425884 Eh
Sum of electronic and thermal Energies -1080.408779 Eh
Sum of electronic and thermal Enthalpies -1080.407835 Eh
Sum of electronic and thermal Free Energies -1080.472201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5128 -4.4575 1.7161 8.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8143 -93.0059 -104.8512 11.4475 -9.1153 4.9029

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