GENERAL INFO

Title: 000261897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2S
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: -816.563468020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2667 -1.9348 -0.0011 1.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9307 -63.7609 -76.8579 -8.1341 0.0011 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -816.563459123 Eh
Zero-point correction 0.142879 Eh
Thermal correction to Energy 0.152983 Eh
Thermal correction to Enthalpy 0.153927 Eh
Thermal correction to Gibbs Free Energy 0.105756 Eh
Sum of electronic and zero-point Energies -816.420580 Eh
Sum of electronic and thermal Energies -816.410476 Eh
Sum of electronic and thermal Enthalpies -816.409532 Eh
Sum of electronic and thermal Free Energies -816.457703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3639 -1.9189 0.0016 1.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0020 -63.4830 -76.8577 8.9781 -0.0009 -0.0040

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