GENERAL INFO

Title: 000200820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -931.898314278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2501 0.4874 1.2411 4.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8589 -84.2238 -84.4626 -7.1498 -1.2816 2.9133

JOB |

Energies

Energy Value Units
SCF Done: -931.898272794 Eh
Zero-point correction 0.266433 Eh
Thermal correction to Energy 0.281646 Eh
Thermal correction to Enthalpy 0.282590 Eh
Thermal correction to Gibbs Free Energy 0.221503 Eh
Sum of electronic and zero-point Energies -931.631840 Eh
Sum of electronic and thermal Energies -931.616627 Eh
Sum of electronic and thermal Enthalpies -931.615683 Eh
Sum of electronic and thermal Free Energies -931.676770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3100 -0.3947 1.0537 4.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6977 -84.2856 -85.2874 -6.9575 0.5924 -2.5503

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