GENERAL INFO

Title: 000073098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 2 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: -776.324815482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8005 2.9177 -0.0287 3.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8442 -60.7043 -61.2584 -0.6665 -0.0584 0.1840

JOB |

Energies

Energy Value Units
SCF Done: -776.324811074 Eh
Zero-point correction 0.107664 Eh
Thermal correction to Energy 0.115873 Eh
Thermal correction to Enthalpy 0.116817 Eh
Thermal correction to Gibbs Free Energy 0.074294 Eh
Sum of electronic and zero-point Energies -776.217147 Eh
Sum of electronic and thermal Energies -776.208938 Eh
Sum of electronic and thermal Enthalpies -776.207994 Eh
Sum of electronic and thermal Free Energies -776.250517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3686 3.1436 -0.0348 3.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9158 -60.5355 -61.2593 0.7084 -0.0686 0.1749

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