GENERAL INFO

Title: 000295784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O2S2
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: -1405.30344197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1005 -2.7220 0.2926 2.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5951 -88.4052 -103.7271 13.9886 -0.2589 -2.4474

JOB |

Energies

Energy Value Units
SCF Done: -1405.30343773 Eh
Zero-point correction 0.199743 Eh
Thermal correction to Energy 0.216578 Eh
Thermal correction to Enthalpy 0.217522 Eh
Thermal correction to Gibbs Free Energy 0.154135 Eh
Sum of electronic and zero-point Energies -1405.103694 Eh
Sum of electronic and thermal Energies -1405.086860 Eh
Sum of electronic and thermal Enthalpies -1405.085916 Eh
Sum of electronic and thermal Free Energies -1405.149303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8217 2.0462 -0.0296 2.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5067 -110.7898 -103.8996 13.0330 -1.1372 0.0367

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