GENERAL INFO

Title: 000031471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 2 S 4
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: -1976.04536107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 3.5714 -3.9771 5.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2725 -109.1063 -116.2475 0.0004 -0.0462 0.8388

JOB |

Energies

Energy Value Units
SCF Done: -1976.04530781 Eh
Zero-point correction 0.206038 Eh
Thermal correction to Energy 0.224579 Eh
Thermal correction to Enthalpy 0.225523 Eh
Thermal correction to Gibbs Free Energy 0.153618 Eh
Sum of electronic and zero-point Energies -1975.839270 Eh
Sum of electronic and thermal Energies -1975.820729 Eh
Sum of electronic and thermal Enthalpies -1975.819785 Eh
Sum of electronic and thermal Free Energies -1975.891690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -5.3464 0.0028 5.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2694 -113.9653 -111.4587 -0.0005 0.0106 0.0334

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