GENERAL INFO

Title: 000290207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N2OS
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: -775.143744848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1686 -1.1312 0.0014 3.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9761 -50.2401 -59.5797 -10.1922 0.0050 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -775.143741304 Eh
Zero-point correction 0.084652 Eh
Thermal correction to Energy 0.093001 Eh
Thermal correction to Enthalpy 0.093945 Eh
Thermal correction to Gibbs Free Energy 0.050621 Eh
Sum of electronic and zero-point Energies -775.059089 Eh
Sum of electronic and thermal Energies -775.050740 Eh
Sum of electronic and thermal Enthalpies -775.049796 Eh
Sum of electronic and thermal Free Energies -775.093120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1562 -1.1654 -0.0014 3.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3031 -50.0502 -59.5797 10.1378 0.0047 0.0012

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