GENERAL INFO

Title: 000055282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 O 4 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: -1466.74144066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3360 1.8064 4.3318 5.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1030 -147.5424 -146.1454 8.1777 -0.9251 -3.2402

JOB |

Energies

Energy Value Units
SCF Done: -1466.74141330 Eh
Zero-point correction 0.341195 Eh
Thermal correction to Energy 0.366003 Eh
Thermal correction to Enthalpy 0.366947 Eh
Thermal correction to Gibbs Free Energy 0.280676 Eh
Sum of electronic and zero-point Energies -1466.400218 Eh
Sum of electronic and thermal Energies -1466.375410 Eh
Sum of electronic and thermal Enthalpies -1466.374466 Eh
Sum of electronic and thermal Free Energies -1466.460738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7968 4.9165 0.2760 5.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8435 -143.5438 -146.6521 -3.9839 -7.3373 -1.1096

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