GENERAL INFO

Title: 000092613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 3 O 3 S 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -1062.79164348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3471 -0.4801 0.9667 4.4791

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6273 -96.4013 -95.8451 -5.9792 -10.3387 -1.0803

JOB |

Energies

Energy Value Units
SCF Done: -1062.79166419 Eh
Zero-point correction 0.235466 Eh
Thermal correction to Energy 0.250982 Eh
Thermal correction to Enthalpy 0.251926 Eh
Thermal correction to Gibbs Free Energy 0.190961 Eh
Sum of electronic and zero-point Energies -1062.556198 Eh
Sum of electronic and thermal Energies -1062.540682 Eh
Sum of electronic and thermal Enthalpies -1062.539738 Eh
Sum of electronic and thermal Free Energies -1062.600704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3718 0.0871 0.9726 4.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4257 -95.0823 -95.7716 -4.7302 -10.5364 0.1779

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