GENERAL INFO

Title: 000278900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO3S2
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: -1423.78609704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0069 1.7671 1.3694 3.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6502 -97.7411 -107.2682 -7.5390 7.0545 -4.0396

JOB |

Energies

Energy Value Units
SCF Done: -1423.78611603 Eh
Zero-point correction 0.163972 Eh
Thermal correction to Energy 0.179510 Eh
Thermal correction to Enthalpy 0.180454 Eh
Thermal correction to Gibbs Free Energy 0.121423 Eh
Sum of electronic and zero-point Energies -1423.622144 Eh
Sum of electronic and thermal Energies -1423.606606 Eh
Sum of electronic and thermal Enthalpies -1423.605662 Eh
Sum of electronic and thermal Free Energies -1423.664693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0544 1.6814 1.3715 3.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8027 -98.8297 -107.3571 -7.4454 6.9609 -4.1361

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