GENERAL INFO

Title: 000285505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H30N2O3S
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: -1663.88690601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1513 -9.0697 -1.7568 10.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5375 -200.8557 -185.7385 -31.7739 13.0878 -0.8366

JOB |

Energies

Energy Value Units
SCF Done: -1663.88687073 Eh
Zero-point correction 0.491708 Eh
Thermal correction to Energy 0.520871 Eh
Thermal correction to Enthalpy 0.521815 Eh
Thermal correction to Gibbs Free Energy 0.429070 Eh
Sum of electronic and zero-point Energies -1663.395162 Eh
Sum of electronic and thermal Energies -1663.366000 Eh
Sum of electronic and thermal Enthalpies -1663.365056 Eh
Sum of electronic and thermal Free Energies -1663.457800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6216 9.2802 1.8291 10.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0105 -201.7442 -185.4176 28.9577 -13.3366 -0.1513

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