GENERAL INFO

Title: 000285989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N3O3S2
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: -1802.13243068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7417 -0.8217 0.4257 1.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1605 -125.7829 -154.5143 -5.5769 8.0256 -4.1373

JOB |

Energies

Energy Value Units
SCF Done: -1802.13244963 Eh
Zero-point correction 0.263678 Eh
Thermal correction to Energy 0.285566 Eh
Thermal correction to Enthalpy 0.286510 Eh
Thermal correction to Gibbs Free Energy 0.207692 Eh
Sum of electronic and zero-point Energies -1801.868772 Eh
Sum of electronic and thermal Energies -1801.846884 Eh
Sum of electronic and thermal Enthalpies -1801.845940 Eh
Sum of electronic and thermal Free Energies -1801.924757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7183 -0.9363 0.2469 1.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6503 -124.4200 -155.4497 -5.2644 7.3673 0.7063

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