GENERAL INFO

Title: 000150952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 4 O 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1502.41230729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2022 10.0472 3.1582 11.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4361 -91.6171 -147.3443 -1.0974 -0.2655 -3.5147

JOB |

Energies

Energy Value Units
SCF Done: -1502.41230534 Eh
Zero-point correction 0.370989 Eh
Thermal correction to Energy 0.395970 Eh
Thermal correction to Enthalpy 0.396914 Eh
Thermal correction to Gibbs Free Energy 0.313618 Eh
Sum of electronic and zero-point Energies -1502.041316 Eh
Sum of electronic and thermal Energies -1502.016335 Eh
Sum of electronic and thermal Enthalpies -1502.015391 Eh
Sum of electronic and thermal Free Energies -1502.098687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8038 -9.1264 3.7506 10.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0510 -101.2972 -147.3712 -8.0327 2.1217 1.4108

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