GENERAL INFO

Title: 000218165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2O4S2
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: -1480.48056375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0659 0.7337 0.5932 1.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6588 -100.4770 -111.6478 -1.1985 17.5789 -2.7912

JOB |

Energies

Energy Value Units
SCF Done: -1480.48055298 Eh
Zero-point correction 0.218713 Eh
Thermal correction to Energy 0.236346 Eh
Thermal correction to Enthalpy 0.237291 Eh
Thermal correction to Gibbs Free Energy 0.170137 Eh
Sum of electronic and zero-point Energies -1480.261840 Eh
Sum of electronic and thermal Energies -1480.244207 Eh
Sum of electronic and thermal Enthalpies -1480.243262 Eh
Sum of electronic and thermal Free Energies -1480.310416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0852 -0.9123 0.1316 1.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4977 -104.2097 -102.9239 5.4274 -16.3639 4.9704

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