GENERAL INFO

Title: 000239944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153607
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: -1974.52927307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4045 -2.2667 -0.7969 5.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.7143 -232.7229 -177.9933 -25.8273 -16.8272 -4.2970

JOB |

Energies

Energy Value Units
SCF Done: -1974.52946026 Eh
Zero-point correction 0.464775 Eh
Thermal correction to Energy 0.497803 Eh
Thermal correction to Enthalpy 0.498748 Eh
Thermal correction to Gibbs Free Energy 0.400581 Eh
Sum of electronic and zero-point Energies -1974.064686 Eh
Sum of electronic and thermal Energies -1974.031657 Eh
Sum of electronic and thermal Enthalpies -1974.030713 Eh
Sum of electronic and thermal Free Energies -1974.128880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4750 1.8825 -1.2115 5.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.3855 -227.5856 -182.8613 -28.2215 20.0201 -2.1330

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