GENERAL INFO

Title: 000100602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 2 S 2
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: -1445.73084030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0137 -3.0803 0.0496 3.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6761 -101.6811 -114.2741 -0.0765 -9.5272 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1445.73084038 Eh
Zero-point correction 0.251068 Eh
Thermal correction to Energy 0.270554 Eh
Thermal correction to Enthalpy 0.271498 Eh
Thermal correction to Gibbs Free Energy 0.196867 Eh
Sum of electronic and zero-point Energies -1445.479773 Eh
Sum of electronic and thermal Energies -1445.460286 Eh
Sum of electronic and thermal Enthalpies -1445.459342 Eh
Sum of electronic and thermal Free Energies -1445.533974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0138 3.0802 0.0562 3.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6864 -101.6167 -114.2638 -0.0992 9.5120 0.0204

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