GENERAL INFO

Title: 000018046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -779.719485373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7126 -0.5584 0.0400 0.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0997 -67.8434 -69.4174 -0.0341 -0.0749 -0.0737

JOB |

Energies

Energy Value Units
SCF Done: -779.719433550 Eh
Zero-point correction 0.162011 Eh
Thermal correction to Energy 0.171457 Eh
Thermal correction to Enthalpy 0.172401 Eh
Thermal correction to Gibbs Free Energy 0.127743 Eh
Sum of electronic and zero-point Energies -779.557423 Eh
Sum of electronic and thermal Energies -779.547976 Eh
Sum of electronic and thermal Enthalpies -779.547032 Eh
Sum of electronic and thermal Free Energies -779.591691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7505 0.5076 -0.0245 0.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3971 -67.9115 -69.4207 1.6153 0.0081 -0.0263

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