GENERAL INFO

Title: 000212280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2O2S2
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: -1329.14027067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7468 -3.8734 1.2059 4.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9933 -98.5271 -89.1485 8.6466 1.8030 6.0793

JOB |

Energies

Energy Value Units
SCF Done: -1329.14019565 Eh
Zero-point correction 0.190976 Eh
Thermal correction to Energy 0.205912 Eh
Thermal correction to Enthalpy 0.206856 Eh
Thermal correction to Gibbs Free Energy 0.146179 Eh
Sum of electronic and zero-point Energies -1328.949219 Eh
Sum of electronic and thermal Energies -1328.934283 Eh
Sum of electronic and thermal Enthalpies -1328.933339 Eh
Sum of electronic and thermal Free Energies -1328.994016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7867 3.9531 0.8773 4.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0047 -100.0243 -87.9272 9.9460 -2.6207 -5.6218

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