GENERAL INFO

Title: 000087964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 2 O 4 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: -1480.24376293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.7049 -0.0007 6.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5491 -114.4471 -113.7966 -0.0004 2.5908 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1480.24377284 Eh
Zero-point correction 0.213833 Eh
Thermal correction to Energy 0.232807 Eh
Thermal correction to Enthalpy 0.233751 Eh
Thermal correction to Gibbs Free Energy 0.161154 Eh
Sum of electronic and zero-point Energies -1480.029940 Eh
Sum of electronic and thermal Energies -1480.010966 Eh
Sum of electronic and thermal Enthalpies -1480.010022 Eh
Sum of electronic and thermal Free Energies -1480.082619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.7050 -0.0016 6.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3797 -114.3392 -113.9646 0.0001 -0.2548 0.0001

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