GENERAL INFO

Title: 000259152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2OS
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: -892.889899735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7356 2.9593 -0.4977 3.4667

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3473 -79.6244 -78.5039 3.6218 -2.4160 1.7131

JOB |

Energies

Energy Value Units
SCF Done: -892.889888472 Eh
Zero-point correction 0.167510 Eh
Thermal correction to Energy 0.180001 Eh
Thermal correction to Enthalpy 0.180945 Eh
Thermal correction to Gibbs Free Energy 0.127501 Eh
Sum of electronic and zero-point Energies -892.722379 Eh
Sum of electronic and thermal Energies -892.709887 Eh
Sum of electronic and thermal Enthalpies -892.708943 Eh
Sum of electronic and thermal Free Energies -892.762387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4578 0.0235 0.2455 3.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0585 -70.8752 -78.3234 -0.6529 2.7958 -0.8890

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