GENERAL INFO

Title: 000109981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 2 S 1
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: -703.574136437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0121 0.6637 2.6129 3.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3023 -57.6685 -53.6975 2.4163 7.7912 3.5469

JOB |

Energies

Energy Value Units
SCF Done: -703.574096619 Eh
Zero-point correction 0.145627 Eh
Thermal correction to Energy 0.155215 Eh
Thermal correction to Enthalpy 0.156159 Eh
Thermal correction to Gibbs Free Energy 0.110295 Eh
Sum of electronic and zero-point Energies -703.428469 Eh
Sum of electronic and thermal Energies -703.418881 Eh
Sum of electronic and thermal Enthalpies -703.417937 Eh
Sum of electronic and thermal Free Energies -703.463802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1685 2.5692 -0.1133 3.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0246 -50.7816 -59.1484 -7.4536 -0.5940 1.8165

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