GENERAL INFO

Title: 000214351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N4O2S
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: -1500.73595407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3234 -1.5669 -1.5739 4.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8465 -167.6322 -158.4480 -4.0836 -8.0431 2.1662

JOB |

Energies

Energy Value Units
SCF Done: -1500.73596476 Eh
Zero-point correction 0.335148 Eh
Thermal correction to Energy 0.358797 Eh
Thermal correction to Enthalpy 0.359741 Eh
Thermal correction to Gibbs Free Energy 0.279203 Eh
Sum of electronic and zero-point Energies -1500.400817 Eh
Sum of electronic and thermal Energies -1500.377168 Eh
Sum of electronic and thermal Enthalpies -1500.376224 Eh
Sum of electronic and thermal Free Energies -1500.456762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3812 1.4121 -1.5600 4.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2419 -158.3986 -167.5605 6.6932 -3.8344 -2.3615

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