GENERAL INFO

Title: 000240292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N5O4S
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: -1669.53469864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2987 -5.7169 -2.2053 6.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2401 -159.9695 -178.4787 -10.1618 11.3636 6.7902

JOB |

Energies

Energy Value Units
SCF Done: -1669.53475792 Eh
Zero-point correction 0.379311 Eh
Thermal correction to Energy 0.404950 Eh
Thermal correction to Enthalpy 0.405895 Eh
Thermal correction to Gibbs Free Energy 0.320459 Eh
Sum of electronic and zero-point Energies -1669.155447 Eh
Sum of electronic and thermal Energies -1669.129808 Eh
Sum of electronic and thermal Enthalpies -1669.128863 Eh
Sum of electronic and thermal Free Energies -1669.214299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9644 -4.8343 -3.9496 6.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1987 -165.5032 -171.8877 -4.9400 14.4266 12.4226

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