GENERAL INFO

Title: 000177994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 2 O 7 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: -1811.20324316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1589 2.4595 6.7053 8.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9371 -177.8185 -198.4519 8.6618 23.6819 2.1897

JOB |

Energies

Energy Value Units
SCF Done: -1811.20325308 Eh
Zero-point correction 0.460318 Eh
Thermal correction to Energy 0.492895 Eh
Thermal correction to Enthalpy 0.493839 Eh
Thermal correction to Gibbs Free Energy 0.393220 Eh
Sum of electronic and zero-point Energies -1810.742935 Eh
Sum of electronic and thermal Energies -1810.710358 Eh
Sum of electronic and thermal Enthalpies -1810.709414 Eh
Sum of electronic and thermal Free Energies -1810.810033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8932 2.3464 -6.9024 8.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5664 -177.4904 -196.0253 -8.2096 24.1298 -3.5755

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