GENERAL INFO

Title: 000038671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 N 3 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: -720.821960867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0736 -2.4038 0.7548 5.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3164 -51.7241 -59.3104 -2.0673 -3.9139 2.0068

JOB |

Energies

Energy Value Units
SCF Done: -720.821967146 Eh
Zero-point correction 0.155022 Eh
Thermal correction to Energy 0.165612 Eh
Thermal correction to Enthalpy 0.166556 Eh
Thermal correction to Gibbs Free Energy 0.117999 Eh
Sum of electronic and zero-point Energies -720.666946 Eh
Sum of electronic and thermal Energies -720.656355 Eh
Sum of electronic and thermal Enthalpies -720.655411 Eh
Sum of electronic and thermal Free Energies -720.703968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1473 2.2036 0.8591 5.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8479 -51.7618 -59.4913 -3.3724 3.4851 -1.6249

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