GENERAL INFO

Title: 000005383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -1043.92824878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5906 -0.7653 0.0214 3.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0732 -93.8046 -98.2843 8.3426 0.1615 0.0120

JOB |

Energies

Energy Value Units
SCF Done: -1043.92825161 Eh
Zero-point correction 0.249199 Eh
Thermal correction to Energy 0.265728 Eh
Thermal correction to Enthalpy 0.266672 Eh
Thermal correction to Gibbs Free Energy 0.204541 Eh
Sum of electronic and zero-point Energies -1043.679052 Eh
Sum of electronic and thermal Energies -1043.662524 Eh
Sum of electronic and thermal Enthalpies -1043.661579 Eh
Sum of electronic and thermal Free Energies -1043.723710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6029 -0.7050 -0.0084 3.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5157 -94.2677 -98.2832 -7.9250 0.1052 -0.0287

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