GENERAL INFO

Title: 000240585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27N5O7S
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: -1974.53029022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4336 -3.5719 -3.0839 7.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7478 -221.7322 -195.0642 -39.6616 -19.5440 13.8403

JOB |

Energies

Energy Value Units
SCF Done: -1974.53015931 Eh
Zero-point correction 0.464793 Eh
Thermal correction to Energy 0.499603 Eh
Thermal correction to Enthalpy 0.500547 Eh
Thermal correction to Gibbs Free Energy 0.391977 Eh
Sum of electronic and zero-point Energies -1974.065367 Eh
Sum of electronic and thermal Energies -1974.030557 Eh
Sum of electronic and thermal Enthalpies -1974.029612 Eh
Sum of electronic and thermal Free Energies -1974.138183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2393 4.5505 -1.9072 7.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3727 -224.2077 -197.4260 -38.3206 14.5332 -20.5629

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