GENERAL INFO

Title: 000247551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2S
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: -855.837102932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7841 1.3198 -1.1066 1.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1674 -77.3262 -80.7937 -0.9803 6.6026 0.1037

JOB |

Energies

Energy Value Units
SCF Done: -855.837122636 Eh
Zero-point correction 0.171064 Eh
Thermal correction to Energy 0.181643 Eh
Thermal correction to Enthalpy 0.182587 Eh
Thermal correction to Gibbs Free Energy 0.133759 Eh
Sum of electronic and zero-point Energies -855.666059 Eh
Sum of electronic and thermal Energies -855.655479 Eh
Sum of electronic and thermal Enthalpies -855.654535 Eh
Sum of electronic and thermal Free Energies -855.703364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0764 1.5048 0.3970 1.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9649 -77.8097 -78.7073 -7.5739 2.7501 1.3583

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