GENERAL INFO

Title: 000113013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 5 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: -1633.98886229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8908 -1.8174 -6.8574 7.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9497 -116.7361 -135.4203 -12.2603 -2.1203 -8.1594

JOB |

Energies

Energy Value Units
SCF Done: -1633.98884789 Eh
Zero-point correction 0.194367 Eh
Thermal correction to Energy 0.213270 Eh
Thermal correction to Enthalpy 0.214214 Eh
Thermal correction to Gibbs Free Energy 0.144284 Eh
Sum of electronic and zero-point Energies -1633.794481 Eh
Sum of electronic and thermal Energies -1633.775578 Eh
Sum of electronic and thermal Enthalpies -1633.774634 Eh
Sum of electronic and thermal Free Energies -1633.844564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6100 2.4362 -6.7780 7.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2423 -115.5433 -133.1748 -11.7221 3.7461 8.6374

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