GENERAL INFO

Title: 000084802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 5 O 4 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: -1592.08924505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.0122 4.1552 0.3805 17.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8092 -150.8542 -159.3312 -15.4009 -4.7337 0.6389

JOB |

Energies

Energy Value Units
SCF Done: -1592.08920980 Eh
Zero-point correction 0.339043 Eh
Thermal correction to Energy 0.364704 Eh
Thermal correction to Enthalpy 0.365648 Eh
Thermal correction to Gibbs Free Energy 0.279438 Eh
Sum of electronic and zero-point Energies -1591.750166 Eh
Sum of electronic and thermal Energies -1591.724506 Eh
Sum of electronic and thermal Enthalpies -1591.723562 Eh
Sum of electronic and thermal Free Energies -1591.809772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.3806 -2.1813 -0.2181 17.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1915 -146.8649 -159.3272 7.1649 2.3360 -1.7016

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