GENERAL INFO

Title: 000243820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N2OS
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: -776.353062408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7879 -1.0759 0.5017 6.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6107 -56.6429 -61.1912 -13.2647 -1.9374 1.4810

JOB |

Energies

Energy Value Units
SCF Done: -776.353065337 Eh
Zero-point correction 0.107349 Eh
Thermal correction to Energy 0.116044 Eh
Thermal correction to Enthalpy 0.116988 Eh
Thermal correction to Gibbs Free Energy 0.072849 Eh
Sum of electronic and zero-point Energies -776.245717 Eh
Sum of electronic and thermal Energies -776.237021 Eh
Sum of electronic and thermal Enthalpies -776.236077 Eh
Sum of electronic and thermal Free Energies -776.280216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7763 -1.2496 0.0033 6.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1009 -57.4891 -61.5803 14.7046 0.0119 0.0007

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