GENERAL INFO

Title: 000050562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 5 O 1 S 1
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: -1366.75287557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3199 1.7821 -2.2092 3.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5545 -127.5269 -142.0624 5.0183 -1.6045 -0.0992

JOB |

Energies

Energy Value Units
SCF Done: -1366.75290751 Eh
Zero-point correction 0.330147 Eh
Thermal correction to Energy 0.351619 Eh
Thermal correction to Enthalpy 0.352564 Eh
Thermal correction to Gibbs Free Energy 0.276874 Eh
Sum of electronic and zero-point Energies -1366.422761 Eh
Sum of electronic and thermal Energies -1366.401288 Eh
Sum of electronic and thermal Enthalpies -1366.400344 Eh
Sum of electronic and thermal Free Energies -1366.476033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6691 -2.2823 -2.3335 3.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8924 -125.3905 -141.8788 4.4904 2.2554 1.1093

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