GENERAL INFO

Title: 000174913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 4 O 11 S 3
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: -2973.68999957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2997 2.6123 5.6952 9.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.9223 -237.5603 -251.1993 30.7131 -13.4284 5.3998

JOB |

Energies

Energy Value Units
SCF Done: -2973.68996236 Eh
Zero-point correction 0.382884 Eh
Thermal correction to Energy 0.422877 Eh
Thermal correction to Enthalpy 0.423822 Eh
Thermal correction to Gibbs Free Energy 0.302359 Eh
Sum of electronic and zero-point Energies -2973.307079 Eh
Sum of electronic and thermal Energies -2973.267085 Eh
Sum of electronic and thermal Enthalpies -2973.266141 Eh
Sum of electronic and thermal Free Energies -2973.387603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2466 0.4054 6.3153 9.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.4122 -245.5220 -240.2551 32.2430 -2.2483 -7.2881

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