GENERAL INFO

Title: 000163649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3 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: -988.640210546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6716 -0.4474 -0.0023 5.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3513 -96.0599 -94.0703 14.6679 -0.0133 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -988.640214053 Eh
Zero-point correction 0.234307 Eh
Thermal correction to Energy 0.250615 Eh
Thermal correction to Enthalpy 0.251559 Eh
Thermal correction to Gibbs Free Energy 0.189072 Eh
Sum of electronic and zero-point Energies -988.405907 Eh
Sum of electronic and thermal Energies -988.389599 Eh
Sum of electronic and thermal Enthalpies -988.388655 Eh
Sum of electronic and thermal Free Energies -988.451142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6744 0.4108 0.0022 5.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7249 -96.3871 -94.0703 -13.5507 0.0041 -0.0011

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