GENERAL INFO

Title: 000206751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N2S
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -816.933240262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1071 -3.6721 0.0016 3.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2471 -54.6827 -71.1732 -0.3258 0.0008 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -816.933266066 Eh
Zero-point correction 0.154703 Eh
Thermal correction to Energy 0.164764 Eh
Thermal correction to Enthalpy 0.165709 Eh
Thermal correction to Gibbs Free Energy 0.118668 Eh
Sum of electronic and zero-point Energies -816.778563 Eh
Sum of electronic and thermal Energies -816.768502 Eh
Sum of electronic and thermal Enthalpies -816.767557 Eh
Sum of electronic and thermal Free Energies -816.814598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0672 4.3009 0.0005 4.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5424 -53.5974 -71.1729 1.4520 -0.0011 -0.0008

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