GENERAL INFO

Title: 000074033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 N 2 O 1 S 2
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: -1097.01835330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5389 0.5060 -0.0005 2.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9232 -54.9017 -58.2909 -2.2360 0.0008 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -1097.01833780 Eh
Zero-point correction 0.075708 Eh
Thermal correction to Energy 0.083293 Eh
Thermal correction to Enthalpy 0.084237 Eh
Thermal correction to Gibbs Free Energy 0.042718 Eh
Sum of electronic and zero-point Energies -1096.942629 Eh
Sum of electronic and thermal Energies -1096.935045 Eh
Sum of electronic and thermal Enthalpies -1096.934101 Eh
Sum of electronic and thermal Free Energies -1096.975620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5643 0.3559 0.0007 2.5889

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9224 -55.3447 -58.2909 -3.1077 0.0054 -0.0035

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