GENERAL INFO

Title: 000133223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 N 4 O 8 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: -2230.25857596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7645 1.2877 -1.9321 10.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1388 -187.5760 -197.6969 -21.4740 16.4487 -12.5741

JOB |

Energies

Energy Value Units
SCF Done: -2230.25854008 Eh
Zero-point correction 0.246001 Eh
Thermal correction to Energy 0.272915 Eh
Thermal correction to Enthalpy 0.273859 Eh
Thermal correction to Gibbs Free Energy 0.186957 Eh
Sum of electronic and zero-point Energies -2230.012539 Eh
Sum of electronic and thermal Energies -2229.985625 Eh
Sum of electronic and thermal Enthalpies -2229.984681 Eh
Sum of electronic and thermal Free Energies -2230.071583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6739 1.8604 -1.9246 10.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7145 -183.7217 -199.9535 -22.6147 14.1339 -11.9761

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