GENERAL INFO

Title: 000138778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2 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: -702.417017170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 5.0003 0.0051 5.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5240 -61.1595 -58.2493 -0.0009 -0.0004 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -702.417017167 Eh
Zero-point correction 0.126980 Eh
Thermal correction to Energy 0.135453 Eh
Thermal correction to Enthalpy 0.136397 Eh
Thermal correction to Gibbs Free Energy 0.093261 Eh
Sum of electronic and zero-point Energies -702.290037 Eh
Sum of electronic and thermal Energies -702.281564 Eh
Sum of electronic and thermal Enthalpies -702.280620 Eh
Sum of electronic and thermal Free Energies -702.323756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.0003 0.0023 5.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5240 -58.6658 -58.2493 0.0000 -0.0004 0.0026

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